(2S,4R)-4-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 622791
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1(ncc(c1)CN(C(=O)[C@H]1NC[C@@H](C1)N)C)c1ccc(cc1)F
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H20FN5O/c1-21(16(23)15-6-13(18)8-19-15)9-11-7-20-22(10-11)14-4-2-12(17)3-5-14/h2-5,7,10,13,15,19H,6,8-9,18H2,1H3/t13-,15+/m1/s1
• InChIKey: GYOASTMWIHSJMQ-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.192322
• LogD (pH = 7.4): -2.0596778
• Log P: 0.24168226
• 摩尔折射率: 85.846 cm^3
• 极化性: 33.483906 Å^3
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.68
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4